NPs Basic Information
|
Name |
Cladosin F
|
| Molecular Formula | C13H20N2O4 | |
| IUPAC Name* |
3-[(3S,5S)-3,5-dihydroxyhexanimidoyl]-4-hydroxy-5-propan-2-ylidenepyrrol-2-one
|
|
| SMILES |
C[C@@H](C[C@H](CC(=N)C1=C(C(=C(C)C)NC1=O)O)O)O
|
|
| InChI |
InChI=1S/C13H20N2O4/c1-6(2)11-12(18)10(13(19)15-11)9(14)5-8(17)4-7(3)16/h7-8,14,16-18H,4-5H2,1-3H3,(H,15,19)/t7-,8+/m0/s1
|
|
| InChIKey |
VNRXNRZJIHCXSW-JGVFFNPUSA-N
|
|
| Synonyms |
Cladosin F
|
|
| CAS | NA | |
| PubChem CID | 139587257 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 268.31 | ALogp: | -0.1 |
| HBD: | 5 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 114.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.482 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.915 | MDCK Permeability: | 0.00000383 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.964 |
| Human Intestinal Absorption (HIA): | 0.069 | 20% Bioavailability (F20%): | 0.921 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.311 | Plasma Protein Binding (PPB): | 57.16% |
| Volume Distribution (VD): | 1.281 | Fu: | 29.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.089 | CYP1A2-substrate: | 0.284 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.048 | CYP2C9-substrate: | 0.538 |
| CYP2D6-inhibitor: | 0.038 | CYP2D6-substrate: | 0.188 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.193 |
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ADMET: Excretion
| Clearance (CL): | 3.286 | Half-life (T1/2): | 0.862 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.146 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.07 |
| Rat Oral Acute Toxicity: | 0.225 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.487 | Carcinogencity: | 0.182 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.201 |
| Respiratory Toxicity: | 0.969 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC003526 |  |
1.000 | D0Z1WA |  |
0.205 | ||
| ENC003527 |  |
0.574 | D0L5FY |  |
0.202 | ||
| ENC004092 |  |
0.556 | D0JE2E |  |
0.202 | ||
| ENC005514 |  |
0.347 | D03KIA |  |
0.200 | ||
| ENC005515 |  |
0.347 | D08GHB |  |
0.200 | ||
| ENC004438 |  |
0.288 | D06REO |  |
0.200 | ||
| ENC005394 |  |
0.288 | D07AHW |  |
0.194 | ||
| ENC005299 |  |
0.288 | D02RQU |  |
0.193 | ||
| ENC005353 |  |
0.271 | D08HUC |  |
0.190 | ||
| ENC005387 |  |
0.269 | D0A4JK |  |
0.189 | ||